#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9010054
loop_
_publ_author_name
'Kyono, A.'
'Kimata, M.'
'Hatta, T.'
_publ_section_title
;Light-induced degradation dynamics in realgar: in situ structural
 investigation using single crystal X-ray diffraction and X-ray photoelectron
 spectroscopy Sample: Getchell mine, Nevada; t = 0 hours Note: space group
 corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.2138/am.2005.1785
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'As S'
_chemical_name_mineral           Realgar
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.46
_cell_angle_gamma                90
_cell_length_a                   9.327
_cell_length_b                   13.563
_cell_length_c                   6.590
_cell_formula_units_Z            16
_cell_volume                     799.484
_database_code_amcsd             0003933
_exptl_crystal_density_diffrn    3.555
_cod_database_code               9010054
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
As1 0.04260 0.03730 0.04560 -0.00450 0.01250 -0.00340
As2 0.03710 0.03780 0.04880 -0.00200 0.01540 0.00050
As3 0.03900 0.04290 0.03970 -0.00050 0.01110 -0.00300
As4 0.03700 0.04270 0.04810 0.00470 0.01060 0.00200
S1 0.04540 0.03830 0.04750 0.00540 0.01900 -0.00240
S2 0.04410 0.03930 0.04630 -0.00180 0.01570 0.00420
S3 0.04940 0.03810 0.04670 0.00320 0.01720 0.00800
S4 0.04410 0.04760 0.04560 0.00730 0.01890 -0.00170
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As1 0.12110 -0.02060 0.76350 0.04180
As2 0.42400 0.13880 0.85620 0.04060
As3 0.32080 0.12640 0.17800 0.04050
As4 0.03950 0.16090 0.71470 0.04290
S1 0.34400 -0.00640 0.70070 0.04260
S2 0.21380 -0.02340 0.11470 0.04260
S3 0.23800 0.22610 0.63930 0.04400
S4 0.10710 0.21030 0.05220 0.04450
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003933
